Exact Mass: 114.1408428
Exact Mass Matches: 114.1408428
Found 260 metabolites which its exact mass value is equals to given mass value 114.1408428,
within given mass tolerance error 0.05 dalton. Try search metabolite list with more accurate mass tolerance error
0.01 dalton.
Heptanal
Heptanal, also known as enanthal or N-heptaldehyde, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Thus, heptanal is considered to be a fatty aldehyde lipid molecule. It is a colourless liquid with a strong fruity odor, which is used as precursor to components in perfumes and lubricants. Heptanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Heptanal exists in all eukaryotes, ranging from yeast to humans. Heptanal is an aldehydic, citrus, and fat tasting compound. heptanal is found, on average, in the highest concentration in a few different foods, such as corns, tea, and sweet oranges and in a lower concentration in lemons, wild carrots, and carrots. heptanal has also been detected, but not quantified, in several different foods, such as horned melons, common beets, dills, red bell peppers, and malus (crab apple). This could make heptanal a potential biomarker for the consumption of these foods. The formation of heptanal in the fractional distillation of castor oil was already described in 1878. The large-scale production is based on the pyrolytic cleavage of ricinoleic acid ester (Arkema method) and on the hydroformylation of 1-hexene with rhodium 2-ethylhexanoate as a catalyst upon addition of some 2-ethylhexanoic acid (Oxea method):Heptanal naturally occurs in the essential oils of ylang-ylang (Cananga odorata), clary sage (Salvia sclarea), lemon (Citrus x limon), bitter orange (Citrus x aurantium), rose (Rosa) and hyacinth (Hyacinthus). Heptanal is a potentially toxic compound. Heptanal has been found to be associated with several diseases such as ulcerative colitis, crohns disease, uremia, and nonalcoholic fatty liver disease; also heptanal has been linked to the inborn metabolic disorders including celiac disease. The compound has a flash point of 39.5 °C. The explosion range is between 1.1\\% by volume as the lower explosion limit (LEL) and 5.2\\% by volume as the upper explosion limit. Heptanal or heptanaldehyde is an alkyl aldehyde. Full hydrogenation provides the branched primary alcohol 2-pentylnonan-1-ol, also accessible from the Guerbet reaction from heptanol. A by-product of the given reaction is the unpleasant rancid smelling (Z)-2-pentyl-2-nonenal. Heptanal forms flammable vapor-air mixtures. Heptanal is a flammable, slightly volatile colorless liquid of pervasive fruity to oily-greasy odor, which is miscible with alcohols and practically insoluble in water. Heptanal reacts with benzaldehyde in a Knoevenagel reaction under basic catalysis with high yield and selectivity (> 90\\%) to alpha-pentylcinnamaldehyde (also called jasmine aldehyde because of the typical jasmine odor), which is mostly used in many fragrances as a cis/trans isomer mixture. Found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. Flavouring agent
2-Heptanone
2-Heptanone, also known as butylacetone or heptan-2-one, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Heptanone is a ketone with the molecular formula C7H14O. 2-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 2-Heptanone exists in all living species, ranging from bacteria to humans. 2-Heptanone is a sweet, cinnamon, and coconut tasting compound. 2-Heptanone is found, on average, in the highest concentration within a few different foods, such as corns, cow milk, and peppermints. 2-Heptanone has also been detected, but not quantified in several different foods, such as tarragons, blackberries, tortilla chips, ceylon cinnamons, and evergreen blackberries. 2-Heptanone is one of the metabolites of n-heptane found in the urine of employees exposed to heptane in shoe and tire factories. 2-Heptanone, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, nonalcoholic fatty liver disease, crohns disease, and hepatic encephalopathy; 2-heptanone has also been linked to the inborn metabolic disorder celiac disease. It is a colorless to white liquid with a banana-like, fruity odor. Present in apple, morello cherry, feijoa fruit, grapes, quince, clove bud, cheeses, wines, black tea, raw shrimp, Ceylon cinnamon, rancid coconut oil and other foodstuffsand is also a minor constituent of plant oils. Flavour ingredient
Octane
Octane, also known as N-oktanis a hydrocarbon and an alkane with the chemical formula C8H18, and the condensed structural formula CH3(CH2)6CH3. Octane has many structural isomers that differ by the amount and location of branching in the carbon chain. One of these isomers, 2,2,4-trimethylpentane (commonly called iso-octane) is used as one of the standard values in the octane rating scale. Octane belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, octane is considered to be a hydrocarbon lipid molecule. Octane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octane is an alkane and gasoline tasting compound. Outside of the human body, octane has been detected, but not quantified in several different foods, such as pepper (Capsicum annuum), celery stalks, cauliflowers, alcoholic beverages, and corns. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane is an alkane with the chemical formula C8H18. Octane is a potentially toxic compound. Treatment is mainly symptomatic and supportive. It has 18 isomers. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. Found in hop oil
2,4-Dimethyl-3-pentanone
2,4-Dimethyl-3-pentanone is isolated from lavender oil (Lavendula officinalis hybrid
3-Methylcyclohexanol
3-Methylcyclohexanol is found in fats and oils. 3-Methylcyclohexanol is isolated from oil of Mentha pulegium (European pennyroyal) (prob. as trans-form
3,3-Dimethylhexane
3,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,3-Dimethylhexane is possibly neutral. 3,3-Dimethylhexane has been detected, but not quantified, in herbs and spices and tea. 3,3-Dimethylhexane is a potentially toxic compound. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. 3,3-Dimethylhexane is present in petroleum distillates. Petroleum distillates are also irritating to the skin. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions.
3-Heptanone
3-Heptanone is found in spearmint. 3-Heptanone is a flavouring ingredien Flavouring ingredient. 3-Heptanone is found in spearmint.
3-Methylheptane
3-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methylheptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 3-methylheptane is considered to be a hydrocarbon lipid molecule. 3-Methylheptane has been detected, but not quantified, in a few different foods, such as herbs and spices, pulses, and tea. This could make 3-methylheptane a potential biomarker for the consumption of these foods.
Ethyl isobutyl ketone
Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143) [HMDB] Ethyl isobutyl ketone is a volatile organic compound (VOC). Ethyl isobutyl ketone is occasionally found as a volatile component of normal human biofluids. It is a component of the feces in about 25\\% of the normal population. Volatile organic compounds from feces have the potential to help in the diagnosis of gastrointestinal disease. (PMID: 5556886, 17314143).
xi-2,3-Dimethylhexane
xi-2,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Petroleum distillates are also irritating to the skin. xi-2,3-Dimethylhexane is possibly neutral. XI-2,3-dimethylhexane has been detected, but not quantified, in fruits. This could make XI-2,3-dimethylhexane a potential biomarker for the consumption of these foods. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. No indication of carcinogenicity to humans (not listed by IARC). xi-2,3-Dimethylhexane is a potentially toxic compound. Volatile component of starfruit. xi-2,3-Dimethylhexane is found in fruits.
(2R,4Z)-4-Hepten-2-ol
(2S,4Z)-4-Hepten-2-ol is found in fruits. (2S,4Z)-4-Hepten-2-ol is found in bananas. Found in bananas
4-Heptanone
4-Heptanone, also known as dipropyl ketone or 4-oxoheptane, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 4-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 4-Heptanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 4-Heptanone is a sweet, cheese, and cognac tasting compound. With regards to humans, 4-Heptanone has been found to be associated with several diseases such as kidney disease, perillyl alcohol administration for cancer treatment, pervasive developmental disorder not otherwise specified, and autism; 4-heptanone has also been linked to the inborn metabolic disorder celiac disease. Flavouring ingredient
2-Methylheptane
2-methylheptane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. 2-methylheptane can be found in black elderberry, which makes 2-methylheptane a potential biomarker for the consumption of this food product. 2-methylheptane can be found primarily in saliva. 2-methylheptane is a non-carcinogenic (not listed by IARC) potentially toxic compound. 2-methylheptane is a branched alkane isomeric to octane. Its structural formula is (CH3)2CH(CH2)4CH3 . Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration (A600) (T3DB). 2-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylheptane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. 2-Methylheptane has been detected, but not quantified, in black elderberries. This could make 2-methylheptane a potential biomarker for the consumption of these foods. 2-Methylheptane is a potentially toxic compound. 2-Methylheptane is a branched alkane isomeric to octane.
5-Methyl-2-hexanone
5-Methyl-2-hexanone, also known as methyl isoamyl ketone or MIAK, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 5-Methyl-2-hexanone is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, 5-methyl-2-hexanone is considered to be an oxygenated hydrocarbon lipid molecule. 5-Methyl-2-hexanone has been detected, but not quantified, in a few different foods, such as eggs, fruits, and tea. This could make 5-methyl-2-hexanone a potential biomarker for the consumption of these foods. Volatile component in fruit pulp of papaya (Carica papaya), black tea aroma and in cooked beef and egg aroma. 5-Methyl-2-hexanone is found in many foods, some of which are eggs, animal foods, fruits, and tea.
2-Methyl-3-hexanone
2-Methyl-3-hexanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
(±)-2-Methylhexanal
(±)-2-Methylhexanal is found in herbs and spices. (±)-2-Methylhexanal is a minor component of the essential oil of lemon balm, Melissa officinalis. Minor component of the essential oil of lemon balm, Melissa officinalis. (±)-2-Methylhexanal is found in tea and herbs and spices.
3-Methylhexanal
3-Methylhexanal is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
1-Ethoxy-3-methyl-2-butene
1-Ethoxy-3-methyl-2-butene is a flavouring ingredient. Flavouring ingredient
1-Methylcyclohexanol
Methylenecyclohexane is a very useful compound in organic syntheses. It can be produced by a Wittig reaction or a Tebbe reaction from cyclohexanone, or as a side product of the dehydration of 2-methylcyclohexanol into 1-methylcyclohexene. (Wikipedia)
(+/-)-1-Hepten-3-ol
(+/-)-1-hepten-3-ol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R) (R,R=alkyl, aryl) (+/-)-1-hepten-3-ol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+/-)-1-hepten-3-ol is an acrylate, green, and metallic tasting compound found in pot marjoram, which makes (+/-)-1-hepten-3-ol a potential biomarker for the consumption of this food product.
4-METHYLHEPTANE
A branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds.
2,4-DIMETHYLHEXANE
An alkane that is hexane carrying a methyl group at positions 2 and 4.
4-Heptanone
A dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group.
2,3,3-trimethylpentane
A branched alkane that is pentane carrying one methyl group at positions 2, and two methyl groups at position 3.
CIS-[2-(2,4-DICHLOROPHENYL)-2-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHYLMETHANESULFONATE
SPIRO[ISOBENZOFURAN-1(3H),4-PIPERIDIN]-3-ONE, 5-BROMO
2,3,4-trimethylpentane
An alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline.
2,4-DIMETHYL-3-PENTANONE
A pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively.
2-hepten-4-ol
{"Ingredient_id": "HBIN005664","Ingredient_name": "2-hepten-4-ol","Alias": "NA","Ingredient_formula": "C7H14O","Ingredient_Smile": "CCCC(C=CC)O","Ingredient_weight": "114.19 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "33291","TCMSP_id": "NA","TCM_ID_id": "NA","PubChem_id": "5366235","DrugBank_id": "NA"}
5-methyl-hexanal
{"Ingredient_id": "HBIN011810","Ingredient_name": "5-methyl-hexanal","Alias": "NA","Ingredient_formula": "C7H14O","Ingredient_Smile": "CC(C)CCCC=O","Ingredient_weight": "114.19 g/mol","OB_score": "NA","CAS_id": "NA","SymMap_id": "NA","TCMID_id": "NA","TCMSP_id": "NA","TCM_ID_id": "7650","PubChem_id": "15827","DrugBank_id": "NA"}
6-Hepten-1-ol
{"Ingredient_id": "HBIN012375","Ingredient_name": "6-Hepten-1-ol","Alias": "hept-6-en-1-ol","Ingredient_formula": "C7H14O","Ingredient_Smile": "C=CCCCCCO","Ingredient_weight": "114.19 g/mol","OB_score": "21.3432229","CAS_id": "810023","SymMap_id": "SMIT07529","TCMID_id": "NA","TCMSP_id": "MOL005825","TCM_ID_id": "NA","PubChem_id": "543123","DrugBank_id": "NA"}